N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

C25H23N3O2S2 — CID 54859187

IUPACN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C25H23N3O2S2/c1-16(2)30-20-7-5-6-18(15-20)24(29)28-25(31)26-19-12-10-17(11-13-19)14-23-27-21-8-3-4-9-22(21)32-23/h3-13,15-16H,14H2,1-2H3,(H2,26,28,29,31)
InChIKeyCSOHXQDHYAZFHX-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.80
Rot. Bonds6

About N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 54859187) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID54859187
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC NameN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C25H23N3O2S2/c1-16(2)30-20-7-5-6-18(15-20)24(29)28-25(31)26-19-12-10-17(11-13-19)14-23-27-21-8-3-4-9-22(21)32-23/h3-13,15-16H,14H2,1-2H3,(H2,26,28,29,31)
InChIKeyCSOHXQDHYAZFHX-UHFFFAOYSA-N
XLogP5.80
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 54859141
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 54859202
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 54859148
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859155
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-chlorobenzamide
CID 54857994
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3949005
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
3-propan-2-yloxy-N-[4-[[4-[(3-propan-2-yloxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 17142916
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 54859187) is N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4ccccc4s3)cc2)c1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is CSOHXQDHYAZFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-16(2)30-20-7-5-6-18(15-20)24(29)28-25(31)26-19-12-10-17(11-13-19)14-23-27-21-8-3-4-9-22(21)32-23/h3-13,15-16H,14H2,1-2H3,(H2,26,28,29,31).
What are the key properties of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 461.61 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 54859187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).